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	hartrees
Energy at 0K	-552.661646
Energy at 298.15K	-552.672590
HF Energy	-552.098696
Nuclear repulsion energy	242.569165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	2982	23.54
2	A'	3091	2971	24.13
3	A'	3081	2961	34.40
4	A'	3024	2906	14.21
5	A'	3017	2900	23.75
6	A'	2702	2596	18.07
7	A'	1587	1525	9.60
8	A'	1575	1514	10.46
9	A'	1564	1504	0.35
10	A'	1491	1433	1.52
11	A'	1465	1408	13.45
12	A'	1280	1231	0.63
13	A'	1255	1206	33.89
14	A'	1106	1063	1.66
15	A'	968	930	4.43
16	A'	903	868	2.46
17	A'	817	785	1.32
18	A'	591	568	3.09
19	A'	402	387	0.94
20	A'	374	359	0.18
21	A'	308	296	0.41
22	A'	292	281	0.78
23	A"	3101	2981	24.91
24	A"	3095	2975	3.94
25	A"	3075	2956	0.56
26	A"	3014	2897	12.68
27	A"	1576	1515	8.64
28	A"	1562	1501	0.39
29	A"	1556	1496	0.02
30	A"	1467	1410	10.75
31	A"	1267	1218	4.04
32	A"	1091	1048	0.01
33	A"	1022	982	0.02
34	A"	945	909	0.60
35	A"	408	392	0.39
36	A"	314	302	2.04
37	A"	290	279	0.01
38	A"	271	260	7.48
39	A"	235	226	13.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	-0.006	0.000
S2	-1.514	0.084	0.000
C3	0.842	1.466	0.000
C4	0.842	-0.736	1.273
C5	0.842	-0.736	-1.273
H6	-1.718	-1.247	0.000
H7	1.943	1.469	0.000
H8	0.486	1.995	-0.895
H9	0.486	1.995	0.895
H10	1.944	-0.748	1.279
H11	1.944	-0.748	-1.279
H12	0.484	-0.221	2.175
H13	0.481	-1.775	1.292
H14	0.484	-0.221	-2.175
H15	0.481	-1.775	-1.292

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8559	1.5549	1.5514	1.5514	2.4032	2.1776	2.1971	2.1971	2.1812	2.1812	2.1906	2.1951	2.1906	2.1951
S2	1.8559		2.7313	2.8007	2.8007	1.3461	3.7233	2.9072	2.9072	3.7789	3.7789	2.9687	3.0169	2.9687	3.0169
C3	1.5549	2.7313		2.5434	2.5434	3.7298	1.1003	1.0995	1.0995	2.7837	2.7837	2.7762	3.5073	2.7762	3.5073
C4	1.5514	2.8007	2.5434		2.5469	2.9047	2.7735	3.5056	2.7803	1.1015	2.7797	1.0984	1.1002	3.5052	2.7912
C5	1.5514	2.8007	2.5434	2.5469		2.9047	2.7735	2.7803	3.5056	2.7797	1.1015	3.5052	2.7912	1.0984	1.1002
H6	2.4032	1.3461	3.7298	2.9047	2.9047		4.5576	4.0209	4.0209	3.9104	3.9104	3.2602	2.6044	3.2602	2.6044
H7	2.1776	3.7233	1.1003	2.7735	2.7735	4.5576		1.7892	1.7892	2.5591	2.5591	3.1172	3.7850	3.1172	3.7850
H8	2.1971	2.9072	1.0995	3.5056	2.7803	4.0209	1.7892		1.7902	3.7918	3.1304	3.7870	4.3586	2.5599	3.7911
H9	2.1971	2.9072	1.0995	2.7803	3.5056	4.0209	1.7892	1.7902		3.1304	3.7918	2.5599	3.7911	3.7870	4.3586
H10	2.1812	3.7789	2.7837	1.1015	2.7797	3.9104	2.5591	3.7918	3.1304		2.5574	1.7926	1.7873	3.7867	3.1308
H11	2.1812	3.7789	2.7837	2.7797	1.1015	3.9104	2.5591	3.1304	3.7918	2.5574		3.7867	3.1308	1.7926	1.7873
H12	2.1906	2.9687	2.7762	1.0984	3.5052	3.2602	3.1172	3.7870	2.5599	1.7926	3.7867		1.7870	4.3504	3.7992
H13	2.1951	3.0169	3.5073	1.1002	2.7912	2.6044	3.7850	4.3586	3.7911	1.7873	3.1308	1.7870		3.7992	2.5838
H14	2.1906	2.9687	2.7762	3.5052	1.0984	3.2602	3.1172	2.5599	3.7870	3.7867	1.7926	4.3504	3.7992		1.7870
H15	2.1951	3.0169	3.5073	2.7912	1.1002	2.6044	3.7850	3.7911	4.3586	3.1308	1.7873	3.7992	2.5838	1.7870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.960	C1	C3	H7	108.992
C1	C3	H8	110.555	C1	C3	H9	110.555
C1	C4	H10	109.439	C1	C4	H12	110.352
C1	C4	H13	110.599	C1	C5	H11	109.439
C1	C5	H14	110.352	C1	C5	H15	110.599
S2	C1	C3	106.070	S2	C1	C4	110.247
S2	C1	C5	110.247	C3	C1	C4	109.927
C3	C1	C5	109.927	C4	C1	C5	110.338
H7	C3	H8	108.849	H7	C3	H9	108.849
H8	C3	H9	109.002	H10	C4	H12	109.140
H10	C4	H13	108.539	H11	C5	H14	109.140
H11	C5	H15	108.539	H12	C4	H13	108.735
H14	C5	H15	108.735

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: QCISD/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: QCISD/3-21G*

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)